tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H24ClF2NO4 — CID 167011218

IUPACtert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)ccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C24H24ClF2NO4/c1-23(2,3)32-22(29)28-11-9-14(10-12-28)20-17(26)7-8-19-21(20)31-24(4,30-19)16-6-5-15(25)13-18(16)27/h5-9,13H,10-12H2,1-4H3
InChIKeyKRHOALAZTNNEKZ-UHFFFAOYSA-N
MW463.91 g/mol
LogP6.29
Rot. Bonds2

About tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167011218) has the molecular formula C24H24ClF2NO4 and a molecular weight of 463.91 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167011218
Molecular FormulaC24H24ClF2NO4
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Nametert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)ccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C24H24ClF2NO4/c1-23(2,3)32-22(29)28-11-9-14(10-12-28)20-17(26)7-8-19-21(20)31-24(4,30-19)16-6-5-15(25)13-18(16)27/h5-9,13H,10-12H2,1-4H3
InChIKeyKRHOALAZTNNEKZ-UHFFFAOYSA-N
XLogP6.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095098
tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 166020655
tert-butyl (1R,6R)-5-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 175872317
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146609113
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 12072032
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167011218) is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(F)ccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KRHOALAZTNNEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2NO4/c1-23(2,3)32-22(29)28-11-9-14(10-12-28)20-17(26)7-8-19-21(20)31-24(4,30-19)16-6-5-15(25)13-18(16)27/h5-9,13H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 463.91 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167011218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).